Besides all their conformational degrees of freedom, drug-like molecules and natural products often also undergo tautomeric interconversions. Compared to the huge efforts made in experimental investigation of tautomerism, open and free algorithmic solutions for prototropic tautomer generation are surprisingly rare. The few freely available software packages limit their output to a subset of the possible configurational space by sometimes unwanted prior assumptions and complete neglection of ring-chain tautomerism. MolTPC provides an adjustable and fully automatic approach for this problem.
The original publication can be found on http://onlinelibrary.wiley.com/doi/10.1002/jcc.23397/full.
License
GNU General Public License version 2.0 (GPLv2)Follow MolTPC
Other Useful Business Software
$300 Free Credits for Your Google Cloud Projects
Launch your next project with $300 in free Google Cloud credits—no strings attached. Test, build, and deploy without risk. Use your credits across the entire Google Cloud platform to find what works best for your needs. After your credits are used, continue with always-free tier services. Only pay when you're ready to scale. Sign up in minutes and start exploring.
Rate This Project
Login To Rate This Project
User Reviews
Be the first to post a review of MolTPC!